ergo
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General functionality related to computation of integrals involving Gaussian basis functions. More...
#include <stdlib.h>
#include <math.h>
#include <stdio.h>
#include <errno.h>
#include <memory.h>
#include <time.h>
#include <stdarg.h>
#include "memorymanag.h"
#include "pi.h"
#include "output.h"
#include "utilities.h"
#include "boysfunction.h"
#include "integral_info.h"
#include "integrals_general.h"
Macros | |
#define | K_MAX_DIM 44 |
Functions | |
int | multiply_polynomials (ergo_real result[], polydeg1struct *polydeg1, int dim, ergo_real a[]) |
int | get_product_simple_prims (const DistributionSpecStruct &primA_in, const DistributionSpecStruct &primB_in, DistributionSpecStruct resultList[], int maxCount, ergo_real threshold) |
int | get_product_simple_primitives (const BasisInfoStruct &basisInfoA, int iA, const BasisInfoStruct &basisInfoB, int iB, DistributionSpecStruct resultList[], int maxCount, ergo_real threshold) |
ergo_real | compute_integral_of_simple_prim (const DistributionSpecStruct &distr) |
ergo_real | get_largest_simple_integral (const BasisInfoStruct &basisInfo) |
Computes the largest integral of any primitive in the basis set, when any x y z factors are ignored. More... | |
ergo_real | get_max_basis_func_abs_value (const BasisInfoStruct &basisInfo) |
Computes an estimate for the largest absolute value that any basis function takes. More... | |
int | get_basis_func_extent_list (const BasisInfoStruct &basisInfo, ergo_real *basisFuncExtentList, ergo_real maxAbsValue) |
Computes an "extent" for each basis function in the basis set. More... | |
General functionality related to computation of integrals involving Gaussian basis functions.
#define K_MAX_DIM 44 |
ergo_real compute_integral_of_simple_prim | ( | const DistributionSpecStruct & | distr | ) |
References DistributionSpecStruct::coeff, DistributionSpecStruct::exponent, DistributionSpecStruct::monomialInts, pi, and template_blas_pow().
Referenced by compute_multipole_moments(), compute_operator_matrix_sparse(), SquareFuncIntegrator::computeIntegralOfSquareOfBasisFunc(), get_largest_simple_integral(), and simplePrimTintegral().
int get_basis_func_extent_list | ( | const BasisInfoStruct & | basisInfo, |
ergo_real * | basisFuncExtentList, | ||
ergo_real | maxAbsValue | ||
) |
Computes an "extent" for each basis function in the basis set.
The "extent" is such that the value of the function is smaller than maxAbsValue at distances beyond the "extent".
References BasisInfoStruct::basisFuncList, DistributionSpecStruct::coeff, DistributionSpecStruct::exponent, BasisInfoStruct::noOfBasisFuncs, BasisFuncStruct::noOfSimplePrimitives, BasisFuncStruct::simplePrimitiveIndex, BasisInfoStruct::simplePrimitiveList, template_blas_fabs(), template_blas_log(), and template_blas_sqrt().
Referenced by compute_extent_for_shells(), compute_operator_matrix_sparse(), compute_T_matrix_sparse_linear(), get_basis_func_pair_list_simple(), and get_product_distrs().
ergo_real get_largest_simple_integral | ( | const BasisInfoStruct & | basisInfo | ) |
Computes the largest integral of any primitive in the basis set, when any x y z factors are ignored.
This is useful for getting rough estimates of basis function extents.
References A, BasisInfoStruct::basisFuncList, compute_integral_of_simple_prim(), DistributionSpecStruct::monomialInts, BasisInfoStruct::noOfBasisFuncs, BasisFuncStruct::noOfSimplePrimitives, BasisFuncStruct::simplePrimitiveIndex, and BasisInfoStruct::simplePrimitiveList.
Referenced by compute_operator_matrix_sparse(), compute_T_matrix_sparse_linear(), and get_basis_func_pair_list_simple().
ergo_real get_max_basis_func_abs_value | ( | const BasisInfoStruct & | basisInfo | ) |
Computes an estimate for the largest absolute value that any basis function takes.
Useful as "worst case" when you want to find out the largest contribution to the density that a basis function can be part of.
References BasisInfoStruct::basisFuncList, DistributionSpecStruct::coeff, BasisInfoStruct::noOfBasisFuncs, BasisFuncStruct::noOfSimplePrimitives, BasisFuncStruct::simplePrimitiveIndex, BasisInfoStruct::simplePrimitiveList, and template_blas_fabs().
Referenced by compute_extent_for_shells(), and get_product_distrs().
int get_product_simple_primitives | ( | const BasisInfoStruct & | basisInfoA, |
int | iA, | ||
const BasisInfoStruct & | basisInfoB, | ||
int | iB, | ||
DistributionSpecStruct | resultList[], | ||
int | maxCount, | ||
ergo_real | threshold | ||
) |
References BasisInfoStruct::basisFuncList, do_output(), get_product_simple_prims(), LOG_AREA_INTEGRALS, LOG_CAT_ERROR, BasisFuncStruct::noOfSimplePrimitives, BasisFuncStruct::simplePrimitiveIndex, and BasisInfoStruct::simplePrimitiveList.
Referenced by compute_operator_matrix_sparse(), do_2e_integral_general(), get_basis_func_pair_list_1el_for_V(), get_basis_func_pair_list_2el(), get_density(), get_gradient_using_explicit_integrals(), get_list_of_distrs_for_V(), get_list_of_labeled_distrs(), get_list_of_labeled_distrs_linear(), get_list_of_labeled_distrs_maxLimitingFactor(), get_list_of_labeled_distrs_maxLimitingFactor_linear(), get_maxLimitingFactor(), get_no_of_primitives_for_density(), get_product_distrs(), test_V_by_explicit_comparison(), and test_V_by_explicit_comparison_tight().
int get_product_simple_prims | ( | const DistributionSpecStruct & | primA_in, |
const DistributionSpecStruct & | primB_in, | ||
DistributionSpecStruct | resultList[], | ||
int | maxCount, | ||
ergo_real | threshold | ||
) |
References polydeg1struct::a0, polydeg1struct::a1, DistributionSpecStruct::centerCoords, DistributionSpecStruct::coeff, do_output(), DistributionSpecStruct::exponent, K_MAX_DIM, LOG_AREA_INTEGRALS, LOG_CAT_ERROR, DistributionSpecStruct::monomialInts, multiply_polynomials(), pi, template_blas_exp(), template_blas_fabs(), and template_blas_sqrt().
Referenced by compute_V_matrix_full(), SquareFuncIntegrator::computeIntegralOfSquareOfBasisFunc(), get_product_simple_primitives(), and simplePrimTintegral().
int multiply_polynomials | ( | ergo_real | result[], |
polydeg1struct * | polydeg1, | ||
int | dim, | ||
ergo_real | a[] | ||
) |
References polydeg1struct::a0, polydeg1struct::a1, and K_MAX_DIM.
Referenced by get_product_simple_prims().